III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For SiF2+ (Silicon difluoride cation)
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.002919 | -0.009777 | -0.016309 | -0.006283 | -0.015765 | -0.015765 | -0.017817 | -0.160856 | -0.160856 | -0.033738 | -0.066868 | -0.010981 | -0.081335 | -0.013146 | -0.087555 |
MP3=FULL | -0.015342 | -0.017408 | -0.067681 | -0.010483 | -0.081359 | |||||||||||
MP4=FULL | -0.009380 | -0.015721 | -0.162151 | -0.010613 | -0.082764 | -0.012860 | -0.089156 | |||||||||
B2PLYP=FULL | -0.000960 | -0.002996 | -0.005041 | -0.001927 | -0.004816 | -0.004816 | -0.005428 | -0.046657 | -0.046657 | -0.010225 | -0.019465 | -0.003339 | -0.024165 | -0.003993 | -0.025952 | |
Coupled Cluster | CCSD=FULL | -0.015382 | -0.033724 | -0.067808 | -0.010401 | -0.081528 | -0.012600 | -0.087968 | ||||||||
CCSD(T)=FULL | -0.015697 | -0.068539 | -0.010618 | -0.082715 | -0.012861 | -0.089137 | ||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ |